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PUBCHEM-ZINC04102372

 MMsINC code: MMs03091839
Type: Neutral
Formula: C18H19NO5
SMILES:   O1c2c(OC1)cc1c(C34C(N(CC3O)C1)CC(OC(=O)C)C=C4)c2
InChI:   InChI=1/C18H19NO5/c1-10(20)24-12-2-3-18-13-6-15-14(22-9-23-15)4-11(13)7-19(8-17(18)21)16(18)5-12/h2-4,6,12,16-17,21H,5,7-9H2,1H3/t12-,16-,17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.352 g/mol  logS: -2.36268  SlogP: 1.3698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103956  Sterimol/B1: 3.21806  Sterimol/B2: 3.49043  Sterimol/B3: 4.5102
  Sterimol/B4: 5.6173  Sterimol/L: 16.2145 
 
 Surface and Volume Properties
  Accessible surface: 532.625  Positive charged surface: 384.812  Negative charged surface: 147.813  Volume: 295.125
  Hydrophobic surface: 374.166  Hydrophilic surface: 158.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.